Direzione e uffici C.I.B.

Direzione CIB:
Prof. Claudio Schneider
Email: claudio.schneider@Lncib.it

Segreteria CIB:
Prof. Roberto Gambari
Email: roberto.gambari@unife.it

SEGRETERIA ORGANIZZATIVA:
Elisabetta Lambertini
Tel: 0532/974451
Fax: 0532/974484
E-mail: lmblbt@unife.it

AMMINISTRAZIONE:
Vanessa Florit
Area di Ricerca
Padriciano, 99 - 34012 Trieste
Tel: 040/398979
Fax: 040/398990
E-mail: cib@lncib.it

Posta certificata C.I.B.:
cib@poste-certificate.it

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Home Consorzio (sedi e unità operative) MODENA De Benedetti Pier Giuseppe
De Benedetti Pier Giuseppe Stampa
RESPONSABILE DELLA U. O.

Cognome e Nome De Benedetti Pier Giuseppe
Qualifica PROFESSORE ORDINARIO
Facoltà
BIOSCIENZE E BIOTECNOLOGIE
Dipartimento
CHIMICA
Settore Scientifico Disciplinare CHIMICA FISICA CHIM-02
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PERSONALE STRUTTURATO

Cognome e Nome
MURARI M. CRISTINA
Qualifica
TECNICO LAUREATO
Dipartimento
LabCSAI
Ente di appartenenza UNIMORE
Cognome e Nome
Qualifica
Dipartimento
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Cognome e Nome
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Dipartimento
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PERSONALE NON STRUTTURATO

Cognome e Nome CASCIARI DANIELE
Qualifica
DOTTORANDO
Dipartimento
CHIMICA
Ente di appartenenza UNIMORE
Cognome e Nome
DELL’ORCO DANIELE
Qualifica
DOTTORANDO
Dipartimento
CHIMICA
Ente di appartenenza UNIMORE
Cognome e Nome
FANELLI FRANCESCA
Qualifica
ASSOCIATE TELETHON SCIENTIST
Dipartimento
CHIMICA
Ente di appartenenza TELETHON
Cognome e Nome
SEEBER MICHELE
Qualifica
POST DOC
Dipartimento
CHIMICA
Ente di appartenenza UNIMORE
Cognome e Nome
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Dipartimento
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LINEE DI RICERCA

The aim of our research is to gain insight, through computational modeling, into the mechanism of intra- and inter-molecular information transfer involving G protein-coupled receptors (GPCRs). A considerable part of our research concerns the development of computational approaches to in silico functional screening of GPCR ligands and mutants. Computational work strongly relies on the collaboration with several investigators who are leaders in the field and are directly involved in ‘in vitro” biophysical and biochemical experiments.
The current research focuses on the following topics:
a) Mutation-induced activation of different members of the rhodopsin family, chosen for the wealth of available data on activating mutations, such as the 1b-adrenergic receptor (AR) and the -opioid receptor, and for the propensity to be source of genetic disease, such as the luteinizing hormone receptor (LHR), the follicle stimulating hormone receptor (FSHR), the thyroid stimulating hormone receptor (TSHR) and rhodopsin.
b) Ligand-induced activation/inhibition of several GPCRs including three 1-AR subtypes, the 2-AR, the 5HT1A serotonin receptor, the oxytocin receptor, two melanin-concentrating hormone receptor subtypes, the N-formyl peptide receptor, the PGF2 prostaglandin receptor and the TXA2 thromboxane receptor.
c) Receptor-G protein recognition.
d) GPCR dimerization and oligomerization.

TECNOLOGIE IN POSSESSO DELL'U. O.

  • MOLECULAR MODELING
  • MOLECULAR DYNAMICS
  • COMPUTATIONAL BIOCHEMISTRY
  • BIOINFORMATICS
  • PROTEIN STRUCTURE PREDICTION
  • SUPRAMOLECULAR MODELING

STRUMENTAZIONE

Denominazione
Struttura ove la strumentazione è allocata
Responsabile della strumentazione
OPTERON CLUSTER 32 NODI x 2CPU
LabCSAI
FANELLI FRANCESCA

PUBBLICAZIONI

1. A. Scheer, T. Costa, F. Fanelli, S. Mhaouty-Kodja, L. Abuin, M. Nenniger-Tosato, P.G. De Benedetti and S. Cotecchia. Mutational analysis of the highly conserved arginine within the Glu/Asp-Arg-Tyr motif of the 1b-adrenergic receptor: effects on receptor isomerization and activation. Mol. Pharmacol. 2000; 57:219-233.
2. D. Barlocco, G. Cignarella, V. Dal Piaz, M. P. Giovannoni, P. G. De Benedetti, F. Fanelli, F. Montesano, E. Poggesi and A. Leonardi. Phenylpiperazinylalkylamino substituted pyridazinones as potent alpha-1 adrenoceptor antagonists. J. Med. Chem. 2001; 44:2403-2410.
3. P. J. Greasley, F. Fanelli, A. Scheer, L. Abuin, M. Nenniger-Tosato, P.G. De Benedetti and S. Cotecchia. Mutational and Computational Analysis of the 1b-Adrenergic Receptor. Involvement of Basic and Hydrophobic residues in Receptor Activation and G protein Coupling. J. Biol. Chem. 2001; 276: 46485-46494.
4. M. Seeber, Pier G. De Benedetti and F. Fanelli. Molecular dynamics simulations of the ligand-induced chemical information transfer in the 5-HT1A receptor. J. Chem. Inf. Comp. Sci. 2003; 43:1520-1531.
5. M. Canals, D. Marcellino, F. Fanelli, F. Ciruela, P. de Benedetti, S. R. Goldberg, K. Fuxe, L. F. Agnati, A. S. Woods, S. Ferré, C. Lluis, M. Bouvier, and R. Franco. Adenosine A2A-dopamine D2 receptor-receptor heteromerization. I. Qualitative and quantitative assessment by Fluorescence and Bioluminiscence Energy Transfer. J. Biol. Chem. 2003; 278: 46741-46749.
6. A. Leonardi, D. Barlocco, F. Montesano, G. Cignarella, G. Motta, R. Testa, E. Poggesi, M. Seeber and P. G. De Benedetti and F. Fanelli. Synthesis, screening and molecular modeling of new potent and selective antagonists at the 1d-adrenergic receptor. J. Med. Chem. 2004; 47:1900-1918.
7. F. Fanelli, M. Verhoef-Post, M. Timmerman, A. Zeilemaker, J. W.M. Martens and A. P.N. Themmen. Insight into mutation-induced activation of the lutropin receptor: molecular simulations predict the functional behavior of engineered mutants at M398. Mol. Endocrinol. 2004; 18:1499-1508.
8. R. M. Vitale, C. Pedone, P.G. De Benedetti and F. Fanelli. Structural features of the inactive and active states of the melanin-concentrating hormone receptors: insights from molecular simulations. PROTEINS 2004; 56:430-448.
9. F. Fanelli and P.G. De Benedetti. Computational modeling approaches to Structure-Function Analysis of G Protein-Coupled Receptors. Chem. Rev. 2005; 105: 3297-3351.
10. D. Dell’Orco, M. Seeber, P. G. De Benedetti and F. Fanelli. Probing fragment complementation by rigid-body docking: In silico reconstitution of calbindin D9k. J. Chem. Inf. and Mod. 2005; 45:1429-1438.

DOTTORATI DI RICERCA

Componente U.O. Dottorato di Ricerca Coordinatore Sede
DE BENEDETTI P. G.
MEDICINA MOLECOLARE E RIGENERATIVA
FERRARI SERGIO
UNIMO SCIENZE BIOMEDICHE

CONGRESSI C.I.B.

Congressi Partecipazione
CNB4

CNB5

CNB6

CNB7

CNB8

CNB9
CNB10